##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2007-05-30
_journal_date_accepted     2007-05-31
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      7
_journal_page_first     m1808
_journal_page_last     m1808
_journal_paper_category     QM
_journal_coeditor_code     HB2440
_publ_contact_author_name     'Professor Li Ming-Xing'
_publ_contact_author_address
; Department of Chemistry
  College of Science
  Shanghai University
  Shanghai 200444
  P.R.China
;
_publ_contact_author_email     mx_li@mail.shu.edu.cn
_publ_contact_author_fax     '86 21 66132797'
_publ_contact_author_phone     '86 21 66132401'
_publ_section_title
;
Bis(5-aminoisoquinoline)diazidozinc(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Zhi-Xin Miao ' .
; Department of Chemistry
  College of Science
  Shanghai University
  Shanghai 200444
  People's Republic of China
;
    'Min Shao' .
; Instrumental Analysis and Research Center
  Shanghai University
  Shanghai 200444
  People's Republic of China
;
    'Ming-Xing Li' .
; Department of Chemistry
  College of Science
  Shanghai University
  Shanghai 200444
  People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis(5-aminoisoquinoline)diazidozinc(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H16 N10 Zn'
_chemical_formula_sum     'C18 H16 N10 Zn'
_chemical_formula_iupac     '[Zn (N3)2 (C9 H8 N2)2]'
_chemical_formula_weight     437.78
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     14.4330(4)
_cell_length_b     16.0837(4)
_cell_length_c     16.4677(5)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     3822.75(18)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     5531
_cell_measurement_theta_min     2.82
_cell_measurement_theta_max     23.62
_cell_measurement_temperature     273(2)
_exptl_crystal_description     block
_exptl_crystal_colour     light-yellow
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.521
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1792
_exptl_absorpt_coefficient_mu     1.313
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.779
_exptl_absorpt_correction_T_max     0.880
_exptl_special_details
;
;
_diffrn_ambient_temperature     273(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     22267
_diffrn_reflns_av_R_equivalents     0.0363
_diffrn_reflns_av_sigmaI/netI     0.0228
_diffrn_reflns_theta_min     2.26
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3338
_reflns_number_gt     2560
_reflns_threshold_expression     I>\2s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0459
_refine_ls_R_factor_gt     0.0293
_refine_ls_wR_factor_gt     0.0680
_refine_ls_wR_factor_ref     0.0765
_refine_ls_goodness_of_fit_ref     1.024
_refine_ls_restrained_S_all     1.024
_refine_ls_number_reflns     3338
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0317P)²+1.8397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.273
_refine_diff_density_min     -0.283
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2000)'
_computing_publication_material     'SHELXTL'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.94645(2) 0.032733(17) 0.680773(16) 0.04710(11) Uani d . 1 . .
    C C1 0.89609(17) 0.02149(15) 0.85389(15) 0.0470(6) Uani d . 1 . .
    H H1 0.8616 -0.0239 0.8364 0.056 Uiso calc R 1 . .
    C C2 0.89393(16) 0.04197(14) 0.93744(14) 0.0435(6) Uani d . 1 . .
    C C3 0.83983(19) -0.00398(18) 0.99208(17) 0.0609(7) Uani d . 1 . .
    H H3 0.8046 -0.0488 0.9742 0.073 Uiso calc R 1 . .
    C C4 0.8399(2) 0.01836(18) 1.07239(17) 0.0651(8) Uani d . 1 . .
    H H4 0.8037 -0.0112 1.1092 0.078 Uiso calc R 1 . .
    C C5 0.89341(19) 0.08466(17) 1.09951(16) 0.0574(7) Uani d . 1 . .
    H H5 0.8923 0.0981 1.1544 0.069 Uiso calc R 1 . .
    C C6 0.94764(17) 0.13088(15) 1.04849(15) 0.0490(6) Uani d . 1 . .
    C C7 0.94798(16) 0.11029(14) 0.96325(14) 0.0415(5) Uani d . 1 . .
    C C8 0.99863(18) 0.15350(15) 0.90421(15) 0.0507(6) Uani d . 1 . .
    H H8 1.0346 0.1990 0.9192 0.061 Uiso calc R 1 . .
    C C9 0.99554(19) 0.12939(15) 0.82568(15) 0.0517(6) Uani d . 1 . .
    H H9 1.0298 0.1591 0.7877 0.062 Uiso calc R 1 . .
    C C10 0.80985(18) 0.16731(15) 0.64571(14) 0.0496(6) Uani d . 1 . .
    H H10 0.7998 0.1662 0.7015 0.060 Uiso calc R 1 . .
    C C11 0.76044(17) 0.22168(14) 0.60011(14) 0.0457(6) Uani d . 1 . .
    H H11 0.7184 0.2573 0.6250 0.055 Uiso calc R 1 . .
    C C12 0.77234(16) 0.22461(13) 0.51551(13) 0.0393(5) Uani d . 1 . .
    C C13 0.72056(17) 0.27742(14) 0.46242(14) 0.0435(6) Uani d . 1 . .
    C C14 0.73427(19) 0.26955(16) 0.38043(15) 0.0558(7) Uani d . 1 . .
    H H14 0.6997 0.3025 0.3453 0.067 Uiso calc R 1 . .
    C C15 0.7983(2) 0.21394(17) 0.34800(16) 0.0631(8) Uani d . 1 . .
    H H15 0.8048 0.2102 0.2919 0.076 Uiso calc R 1 . .
    C C16 0.85134(19) 0.16508(16) 0.39660(15) 0.0557(7) Uani d . 1 . .
    H H16 0.8955 0.1296 0.3745 0.067 Uiso calc R 1 . .
    C C17 0.83801(16) 0.16920(14) 0.48121(13) 0.0412(5) Uani d . 1 . .
    C C18 0.88677(17) 0.11636(14) 0.53447(15) 0.0474(6) Uani d . 1 . .
    H H18 0.9309 0.0808 0.5124 0.057 Uiso calc R 1 . .
    N N1 0.89962(19) -0.08021(14) 0.66187(14) 0.0667(7) Uani d . 1 . .
    N N2 0.91573(16) -0.13681(14) 0.70470(13) 0.0548(6) Uani d . 1 . .
    N N3 0.9294(2) -0.19444(16) 0.74305(16) 0.0981(11) Uani d . 1 . .
    N N4 1.07524(17) 0.04730(15) 0.64174(15) 0.0639(6) Uani d . 1 . .
    N N5 1.13908(18) 0.03513(14) 0.68614(14) 0.0574(6) Uani d . 1 . .
    N N6 1.2017(2) 0.0247(2) 0.72680(17) 0.0886(9) Uani d . 1 . .
    N N7 0.94411(13) 0.06303(12) 0.79965(12) 0.0447(5) Uani d . 1 . .
    N N8 0.99928(17) 0.19602(15) 1.07584(13) 0.0684(7) Uani d . 1 . .
    H H8A 0.9983 0.2091 1.1265 0.082 Uiso calc R 1 . .
    H H8B 1.0328 0.2241 1.0425 0.082 Uiso calc R 1 . .
    N N9 0.87372(14) 0.11419(11) 0.61346(11) 0.0447(5) Uani d . 1 . .
    N N10 0.65323(15) 0.32964(13) 0.49322(13) 0.0568(6) Uani d . 1 . .
    H H10A 0.6189 0.3580 0.4608 0.068 Uiso calc R 1 . .
    H H10B 0.6456 0.3338 0.5449 0.068 Uiso calc R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zn1 N1 . 1.963(2) y
    Zn1 N4 . 1.981(2) y
    Zn1 N9 . 2.0118(19) y
    Zn1 N7 . 2.018(2) y
    C1 N7 . 1.313(3) ?
    C1 C2 . 1.415(3) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.402(3) ?
    C2 C7 . 1.413(3) ?
    C3 C4 . 1.370(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.391(4) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.368(3) ?
    C5 H5 . 0.9300 ?
    C6 N8 . 1.362(3) ?
    C6 C7 . 1.442(3) ?
    C7 C8 . 1.401(3) ?
    C8 C9 . 1.351(3) ?
    C8 H8 . 0.9300 ?
    C9 N7 . 1.369(3) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.356(3) ?
    C10 N9 . 1.364(3) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.404(3) ?
    C11 H11 . 0.9300 ?
    C12 C17 . 1.418(3) ?
    C12 C13 . 1.430(3) ?
    C13 C14 . 1.370(3) ?
    C13 N10 . 1.381(3) ?
    C14 C15 . 1.392(4) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.358(4) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.408(3) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.409(3) ?
    C18 N9 . 1.315(3) ?
    C18 H18 . 0.9300 ?
    N1 N2 . 1.175(3) ?
    N2 N3 . 1.139(3) ?
    N4 N5 . 1.193(3) ?
    N5 N6 . 1.137(3) ?
    N8 H8A . 0.8600 ?
    N8 H8B . 0.8600 ?
    N10 H10A . 0.8600 ?
    N10 H10B . 0.8600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Zn1 N4 . . 112.41(11) n
    N1 Zn1 N9 . . 109.61(9) n
    N4 Zn1 N9 . . 103.52(9) n
    N1 Zn1 N7 . . 111.81(9) n
    N4 Zn1 N7 . . 107.58(9) n
    N9 Zn1 N7 . . 111.63(8) n
    N7 C1 C2 . . 123.7(2) ?
    N7 C1 H1 . . 118.2 ?
    C2 C1 H1 . . 118.2 ?
    C3 C2 C7 . . 121.6(2) ?
    C3 C2 C1 . . 120.9(2) ?
    C7 C2 C1 . . 117.5(2) ?
    C4 C3 C2 . . 118.8(3) ?
    C4 C3 H3 . . 120.6 ?
    C2 C3 H3 . . 120.6 ?
    C3 C4 C5 . . 120.7(3) ?
    C3 C4 H4 . . 119.6 ?
    C5 C4 H4 . . 119.6 ?
    C6 C5 C4 . . 122.5(3) ?
    C6 C5 H5 . . 118.7 ?
    C4 C5 H5 . . 118.7 ?
    N8 C6 C5 . . 121.9(2) ?
    N8 C6 C7 . . 119.8(2) ?
    C5 C6 C7 . . 118.4(2) ?
    C8 C7 C2 . . 117.7(2) ?
    C8 C7 C6 . . 124.3(2) ?
    C2 C7 C6 . . 118.0(2) ?
    C9 C8 C7 . . 120.3(2) ?
    C9 C8 H8 . . 119.8 ?
    C7 C8 H8 . . 119.8 ?
    C8 C9 N7 . . 122.8(2) ?
    C8 C9 H9 . . 118.6 ?
    N7 C9 H9 . . 118.6 ?
    C11 C10 N9 . . 122.9(2) ?
    C11 C10 H10 . . 118.5 ?
    N9 C10 H10 . . 118.5 ?
    C10 C11 C12 . . 120.5(2) ?
    C10 C11 H11 . . 119.8 ?
    C12 C11 H11 . . 119.8 ?
    C11 C12 C17 . . 117.1(2) ?
    C11 C12 C13 . . 124.2(2) ?
    C17 C12 C13 . . 118.6(2) ?
    C14 C13 N10 . . 121.3(2) ?
    C14 C13 C12 . . 118.2(2) ?
    N10 C13 C12 . . 120.3(2) ?
    C13 C14 C15 . . 122.2(2) ?
    C13 C14 H14 . . 118.9 ?
    C15 C14 H14 . . 118.9 ?
    C16 C15 C14 . . 121.3(2) ?
    C16 C15 H15 . . 119.3 ?
    C14 C15 H15 . . 119.3 ?
    C15 C16 C17 . . 118.6(2) ?
    C15 C16 H16 . . 120.7 ?
    C17 C16 H16 . . 120.7 ?
    C16 C17 C18 . . 121.3(2) ?
    C16 C17 C12 . . 121.0(2) ?
    C18 C17 C12 . . 117.7(2) ?
    N9 C18 C17 . . 124.1(2) ?
    N9 C18 H18 . . 118.0 ?
    C17 C18 H18 . . 118.0 ?
    N2 N1 Zn1 . . 123.62(19) y
    N3 N2 N1 . . 176.3(3) ?
    N5 N4 Zn1 . . 120.44(19) y
    N6 N5 N4 . . 177.9(3) n
    C1 N7 C9 . . 118.0(2) ?
    C1 N7 Zn1 . . 123.09(17) n
    C9 N7 Zn1 . . 118.89(16) n
    C6 N8 H8A . . 120.0 ?
    C6 N8 H8B . . 120.0 ?
    H8A N8 H8B . . 120.0 ?
    C18 N9 C10 . . 117.7(2) ?
    C18 N9 Zn1 . . 119.19(16) ?
    C10 N9 Zn1 . . 123.08(15) ?
    C13 N10 H10A . . 120.0 ?
    C13 N10 H10B . . 120.0 ?
    H10A N10 H10B . . 120.0 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N10 H10B N1 8_765 0.86 2.46 3.225(3) 148
    N10 H10A N4 4_456 0.86 2.36 3.182(3) 160
    N8 H8B N10 6_657 0.86 2.50 3.294(3) 154
    N8 H8A N3 5_757 0.86 2.40 3.155(4) 147
